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20232025
most citedNode-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis

28 citations · 37 across the 6 of their papers we have counts for

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q-bio.BM2025★ 1 cited

Multi-Alignment Contrastive Learning for Enzyme--Reaction Retrieval

Gengmo Zhou, Feng Yu, Wenda Wang +4

Identifying enzymes that catalyze target biochemical reactions is a key step in computational enzyme discovery and biocatalyst design. Recent representation-learning methods formul…

q-bio.BM2024

S-MolSearch: 3D Semi-supervised Contrastive Learning for Bioactive Molecule Search

Gengmo Zhou, Zhen Wang, Feng Yu +3

Virtual Screening is an essential technique in the early phases of drug discovery, aimed at identifying promising drug candidates from vast molecular libraries. Recently, ligand-ba…